CID 5279914

Schembl1473055

Structural Information

Molecular Formula
C21H17BrClN3O2
SMILES
C1CN(CCC1=C(C2=CC=CC=C2)Br)C(=O)C(=O)C3=CNC4=C(C=CN=C34)Cl
InChI
InChI=1S/C21H17BrClN3O2/c22-17(13-4-2-1-3-5-13)14-7-10-26(11-8-14)21(28)20(27)15-12-25-19-16(23)6-9-24-18(15)19/h1-6,9,12,25H,7-8,10-11H2
InChIKey
TXAUVQITSFDNQO-UHFFFAOYSA-N
Compound name
1-[4-[bromo(phenyl)methylidene]piperidin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

457.01926 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.02654 196.9
[M+Na]+ 480.00848 206.2
[M-H]- 456.01198 204.3
[M+NH4]+ 475.05308 207.8
[M+K]+ 495.98242 191.7
[M+H-H2O]+ 440.01652 194.2
[M+HCOO]- 502.01746 204.1
[M+CH3COO]- 516.03311 206.3
[M+Na-2H]- 477.99393 196.7
[M]+ 457.01871 213.2
[M]- 457.01981 213.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe